Sorry. I lost your molecule. Please back up and try again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for F2 (Fluorine diatomic)

2009091E

CCSD(T)=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.8470165     -199.4219546     0.5749381     0.0000000 199.4219546
cm-1   542.1     446.6     95.4      
eV -5410.902 0.067 -5410.835 -5426.547 0.055 -5426.492 15.645 0.012 15.657 0.000 5426.547
A scaling factor of 0.9656 was used for the vibrational zero-point energy (VZPE).